def test_vector_modulo_cell(self):
for test_tag, test_dict in self.vector_modulo_tests.items():
test_file = self.test_input_template % test_tag
test_path = os.path.join(self.test_input_folder, test_file)
extb = ExcitonTB(test_path)
for vector_str, vector_dict in test_dict.items():
test_vector = extb.get_vector_modulo_cell(
vector=vector_dict['vector'], macro_cell=False)
val_vector = vector_dict['modulo_vector']
for test_elem, val_elem in zip(test_vector, val_vector):
self.assertAlmostEqual(test_elem, val_elem, self.dp)
def test_energy_cutoff_band_indices(self):
for tag, example in self.eigenvalue_cutoff_tests.items():
for idx, cutoff in enumerate(example['energy_cutoff']):
cb_max, vb_min = ExcitonTB.get_band_extrema(
eigenvalues=example['eigenvalues'],
energy_cutoff=cutoff,
edge_index=example['edge_index'])
self.assertEqual(cb_max, example['cb_max'][idx])
self.assertEqual(vb_min, example['vb_min'][idx])
def test_fourier_matrix_creation(self):
for test_tag, test_dict in self.vector_modulo_tests.items():
test_file = self.test_input_template % test_tag
test_path = os.path.join(self.test_input_folder, test_file)
extb = ExcitonTB(test_path)
exp_size = (extb.n_atoms, extb.n_atoms)
for kpt in extb.k_grid:
for idx, pos in enumerate(extb.motif_vectors):
fourier_matrix = extb.create_fourier_matrix(pos=pos,
pos_idx=idx,
kdiff=kpt)
fourier_matrix_c = extb.create_fourier_matrix(pos=pos,
pos_idx=idx,
kdiff=-kpt)
self.assertTupleEqual(fourier_matrix.shape, exp_size)
self.assertTupleEqual(fourier_matrix_c.shape, exp_size)
self.assertListAlmostEqual(
list(fourier_matrix_c.ravel()),
list(np.conj(fourier_matrix.ravel())),
places=self.dp)
def test_matrix_dim_and_block_starts(self):
for test_tag, test_dict in self.matrix_dim_block_starts_tests.items():
test_file = self.test_input_template % test_tag
test_path = os.path.join(self.test_input_folder, test_file)
extb = ExcitonTB(test_path)
for cutoff_str in self.energy_cutoffs:
matrix_elem_name = self.element_name_template_2.format(
test_tag, cutoff_str)
extb.create_matrix_element_hdf5(matrix_elem_name,
float(cutoff_str))
val_dict = test_dict[cutoff_str]
full_path = os.path.join(self.element_dir, matrix_elem_name)
with File(full_path, 'r') as f:
test_data = extb.get_matrix_dim_and_block_starts(f)
os.remove(full_path)
test_mat_size = test_data[0][0]
val_mat_size = val_dict['matrix_dim']
self.assertEqual(test_mat_size, val_mat_size)
test_block_starts = test_data[1][0]
val_block_starts = val_dict['block_start']
self.assertListEqual(test_block_starts, val_block_starts)
def main():
parser = get_argparser()
args = parser.parse_args()
if args.output_name is None and (not args.terminal_output):
raise Exception("Need to either specify output file (-o <output name>)\
or use terminal output (-t)!")
freq_range = (args.frequency_min, args.frequency_max, args.frequency_num)
exc_tb = ExcitonTB(args.input_hdf5)
exc_tb.create_matrix_element_hdf5(storage_name=args.matrix_element,
energy_cutoff=args.energy_cutoff)
output = exc_tb.get_bse_eigensystem_direct(solve=True)
n_spins = exc_tb.n_spins
cutoff_bands_info = exc_tb.get_cutoff_bands_info(args.energy_cutoff)
exc_tb.terminate_storage_usage()
split = bool(exc_tb.n_spins == 2)
if args.exciton_dos:
output = extract_exciton_dos(excitons=output,
frequencies=freq_range,
broadening_function=args.broadening,
sigma=args.broadening_width,
spin_split=split)
if args.terminal_output:
write_obj = sys.stdout
if args.exciton_dos:
write_exciton_dos(output, freq_range, write_obj=write_obj)
else:
write_excitons(output,
write_obj=write_obj,
n_spins=n_spins,
cutoff_info=cutoff_bands_info)
else:
with open(args.output_name, 'w') as write_obj:
if args.exciton_dos:
write_exciton_dos(output, freq_range, write_obj=write_obj)
else:
write_excitons(output,
write_obj=write_obj,
n_spins=n_spins,
cutoff_info=cutoff_bands_info)
def test_exciton_tb_init(self):
for test_tag, test_dict in self.init_properties.items():
test_file = self.test_input_template % test_tag
test_path = os.path.join(self.test_input_folder, test_file)
extb = ExcitonTB(test_path)
# Integer/bool equality assertions
self.assertEqual(test_dict['crystal']['n_atoms'], extb.n_atoms)
self.assertEqual(test_dict['crystal']['n_orbs'], extb.n_orbs)
self.assertEqual(test_dict['eigensystem']['n_k'], extb.n_k)
self.assertEqual(test_dict['eigensystem']['n_con'], extb.n_con)
self.assertEqual(test_dict['eigensystem']['n_val'], extb.n_val)
self.assertEqual(test_dict['eigensystem']['n_spins'], extb.n_spins)
self.assertEqual(test_dict['eigensystem']['convention'],
extb.convention)
self.assertEqual(test_dict['eigensystem']['is_complex'],
extb.is_complex)
# Float equality assertions
self.assertAlmostEqual(test_dict['crystal']['alat'],
extb.alat,
places=self.dp)
# List properties to check equality with.
self.assertListAlmostEqual(test_dict['crystal']['motif'].ravel(),
extb.motif_vectors.ravel(),
places=self.dp)
self.assertListAlmostEqual(
test_dict['eigensystem']['k_grid'].ravel(),
extb.k_grid.ravel(),
places=self.dp)
self.assertListAlmostEqual(test_dict['crystal']['avecs_a1'],
extb.a1,
places=self.dp)
self.assertListAlmostEqual(test_dict['crystal']['avecs_a2'],
extb.a2,
places=self.dp)
def main():
parser = get_argparser()
args = parser.parse_args()
if args.output_name is None and (not args.terminal_output):
raise Exception("Need to either specify output file (-o <output name>)\
or use terminal output (-t)!")
freq_range = (args.frequency_min, args.frequency_max, args.frequency_num)
exc_tb = ExcitonTB(args.input_hdf5)
if args.use_rpa:
cond_tb = ConductivityTB(exciton_obj=exc_tb)
frequencies, conductivity = cond_tb.non_interacting_conductivity(
sigma=args.broadening_width,
freq_range=freq_range,
imag_dielectric=args.dielectric,
broadening=args.broadening)
else:
exc_tb.create_matrix_element_hdf5(args.matrix_element,
energy_cutoff=args.energy_cutoff)
cond_tb = ConductivityTB(exciton_obj=exc_tb)
frequencies, conductivity = cond_tb.interacting_conductivity(
sigma=args.broadening_width,
freq_range=freq_range,
imag_dielectric=args.dielectric,
broadening=args.broadening)
exc_tb.terminate_storage_usage()
if args.terminal_output:
write_obj = sys.stdout
write_conductivity(frequencies=frequencies,
conductivity=conductivity,
write_obj=write_obj,
is_interacting=bool(not args.use_rpa))
else:
with open(args.output_name, 'w') as write_obj:
write_conductivity(frequencies=frequencies,
conductivity=conductivity,
write_obj=write_obj,
is_interacting=bool(not args.use_rpa))
def test_creation_matrix_element_storage(self):
for test_tag, test_dict in self.matrix_element_properties.items():
el_shape_dict = test_dict[self.element_key]
test_file = self.test_input_template % test_tag
test_path = os.path.join(self.test_input_folder, test_file)
extb = ExcitonTB(test_path)
for cutoff_str in self.energy_cutoffs:
matrix_elem_name = self.element_name_template_1.format(
test_tag, cutoff_str)
extb.create_matrix_element_hdf5(matrix_elem_name,
float(cutoff_str))
full_path = os.path.join(self.element_dir, matrix_elem_name)
with File(full_path, 'r') as f:
for k_str in self.two_point_k_strings[test_tag]:
el_shape = np.array(f['s0'][k_str]['mat_elems']).shape
k_str_in_val = bool(k_str in el_shape_dict[cutoff_str])
has_non_zero_shape = bool(np.product(el_shape) > 0)
self.assertEqual(k_str_in_val, has_non_zero_shape)
if has_non_zero_shape:
val_shape = el_shape_dict[cutoff_str][k_str]
self.assertTupleEqual(el_shape, val_shape)
os.remove(full_path)
extb.terminate_storage_usage()